diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate

C16H19FO5 — CID 101476936

IUPACdiethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C16H19FO5/c1-3-21-14(19)16(17,15(20)22-4-2)13(10-11-18)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyUUDAWGSBVZKOOX-ZDUSSCGKSA-N
MW310.32 g/mol
LogP2.19
Rot. Bonds8

About diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate

diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate (PubChem CID 101476936) has the molecular formula C16H19FO5 and a molecular weight of 310.32 g/mol. Its IUPAC name is diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate
PubChem CID101476936
Molecular FormulaC16H19FO5
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Namediethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C16H19FO5/c1-3-21-14(19)16(17,15(20)22-4-2)13(10-11-18)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyUUDAWGSBVZKOOX-ZDUSSCGKSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Iophendylate
CID 7458
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Ethyl 10-(2-iodophenyl)undecanoate
CID 3037234
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Benzeneacetic acid, alpha-formyl-, methyl ester
CID 110729
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549

Frequently Asked Questions

What is the IUPAC name of diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate (CID 101476936) is diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate is CCOC(=O)C(F)(C(=O)OCC)[C@@H](CC=O)c1ccccc1.
What is the InChIKey of diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate?
The InChIKey is UUDAWGSBVZKOOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19FO5/c1-3-21-14(19)16(17,15(20)22-4-2)13(10-11-18)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate?
diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate has a molecular weight of 310.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-fluoro-2-[(1S)-3-oxo-1-phenylpropyl]propanedioate is sourced from PubChem (CID 101476936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).